< Back to small molecule database

BDBM50276926

E3L050764
Internal ID: BDB050764
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050764/BDB050764.sdf
Basic Properties
Compound ID
E3L050764
Internal ID
BDB050764
Molecular formula
C31H27N5O
Molecular weight
485.591000
Exact mass
485.221560
XLogP
7.1164
TPSA
96.6900
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
WKGCZLRXBUTNMO-UHFFFAOYSA-N
SMILES
CCCCc1ccc2nc3ccccc3c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c2c1
Aliases
BDBM50276926 (preferred) 2-[4-[(2-butylacridin-9-yl)amino]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50276926 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50276926 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50276926 Open - 10.1016/j.ejmech.2017.07.050 PMID: 28763648
PubChem CID145956833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1ccc2nc3ccccc3c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050764/BDB050764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050764/BDB050764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050764/BDB050764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050764/BDB050764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050764/BDB050764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50276926 IC50 130 nM Moderate DOI: 10.1016/j.ejmech.2017.07.050
PMID: 28763648 		1